data_NOJ
# 
_chem_comp.id                                    NOJ 
_chem_comp.name                                  1-DEOXYNOJIRIMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         DNJ 
_chem_comp.formula_weight                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DOG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NOJ C1  C1  C 0 1 N N N 31.502 17.462 4.219  1.773  0.179  -0.511 C1  NOJ 1  
NOJ C2  C2  C 0 1 N N S 32.509 17.825 5.325  0.801  -0.275 -1.602 C2  NOJ 2  
NOJ O2  O2  O 0 1 N N N 31.817 18.616 6.325  1.218  0.253  -2.862 O2  NOJ 3  
NOJ C3  C3  C 0 1 N N R 33.716 18.643 4.860  -0.603 0.235  -1.270 C3  NOJ 4  
NOJ O3  O3  O 0 1 N N N 34.814 18.602 5.795  -1.535 -0.270 -2.227 O3  NOJ 5  
NOJ C4  C4  C 0 1 N N R 34.228 18.111 3.507  -0.989 -0.249 0.130  C4  NOJ 6  
NOJ O4  O4  O 0 1 N N N 35.335 18.918 3.067  -2.255 0.305  0.495  O4  NOJ 7  
NOJ C5  C5  C 0 1 N N R 33.091 18.162 2.473  0.074  0.205  1.131  C5  NOJ 8  
NOJ N5  N5  N 0 1 N N N 31.959 17.453 2.914  1.369  -0.387 0.780  N5  NOJ 9  
NOJ C6  C6  C 0 1 N N N 33.518 17.562 1.100  -0.325 -0.243 2.538  C6  NOJ 10 
NOJ O6  O6  O 0 1 N N N 33.243 18.503 0.046  0.666  0.183  3.474  O6  NOJ 11 
NOJ H11 1H1 H 0 1 N N N 31.038 16.475 4.453  1.764  1.267  -0.448 H11 NOJ 12 
NOJ H12 2H1 H 0 1 N N N 30.615 18.133 4.293  2.779  -0.160 -0.757 H12 NOJ 13 
NOJ H2  H2  H 0 1 N N N 32.902 16.854 5.708  0.791  -1.364 -1.649 H2  NOJ 14 
NOJ HO2 HO2 H 0 1 N N N 32.438 18.840 7.007  2.106  -0.089 -3.030 HO2 NOJ 15 
NOJ H3  H3  H 0 1 N N N 33.362 19.697 4.774  -0.610 1.325  -1.295 H3  NOJ 16 
NOJ HO3 HO3 H 0 1 N N N 35.563 19.109 5.506  -1.249 0.051  -3.093 HO3 NOJ 17 
NOJ H4  H4  H 0 1 N N N 34.567 17.055 3.619  -1.054 -1.337 0.134  H4  NOJ 18 
NOJ HO4 HO4 H 0 1 N N N 35.650 18.590 2.233  -2.894 -0.001 -0.161 HO4 NOJ 19 
NOJ H5  H5  H 0 1 N N N 32.846 19.242 2.350  0.154  1.292  1.106  H5  NOJ 20 
NOJ HN5 HN5 H 0 1 N N N 31.178 17.736 2.321  2.034  -0.056 1.462  HN5 NOJ 21 
NOJ H61 1H6 H 0 1 N N N 34.583 17.233 1.100  -0.406 -1.330 2.564  H61 NOJ 22 
NOJ H62 2H6 H 0 1 N N N 33.042 16.571 0.910  -1.286 0.198  2.800  H62 NOJ 23 
NOJ HO6 HO6 H 0 1 N N N 33.503 18.137 -0.791 0.376  -0.118 4.346  HO6 NOJ 24 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NOJ C1 C2  SING N N 1  
NOJ C1 N5  SING N N 2  
NOJ C1 H11 SING N N 3  
NOJ C1 H12 SING N N 4  
NOJ C2 O2  SING N N 5  
NOJ C2 C3  SING N N 6  
NOJ C2 H2  SING N N 7  
NOJ O2 HO2 SING N N 8  
NOJ C3 O3  SING N N 9  
NOJ C3 C4  SING N N 10 
NOJ C3 H3  SING N N 11 
NOJ O3 HO3 SING N N 12 
NOJ C4 O4  SING N N 13 
NOJ C4 C5  SING N N 14 
NOJ C4 H4  SING N N 15 
NOJ O4 HO4 SING N N 16 
NOJ C5 N5  SING N N 17 
NOJ C5 C6  SING N N 18 
NOJ C5 H5  SING N N 19 
NOJ N5 HN5 SING N N 20 
NOJ C6 O6  SING N N 21 
NOJ C6 H61 SING N N 22 
NOJ C6 H62 SING N N 23 
NOJ O6 HO6 SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NOJ SMILES           ACDLabs              10.04 OC1C(NCC(O)C1O)CO                                                           
NOJ InChI            InChI                1.02b InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 
NOJ InChIKey         InChI                1.02b LXBIFEVIBLOUGU-JGWLITMVBT                                                   
NOJ SMILES_CANONICAL CACTVS               3.341 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O                                         
NOJ SMILES           CACTVS               3.341 OC[CH]1NC[CH](O)[CH](O)[CH]1O                                               
NOJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O                                     
NOJ SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(N1)CO)O)O)O                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NOJ "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol 
NOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol 
# 
